[7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C23H32N2O3S2 — CID 58579987

IUPAC[7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(C)CCCN(C)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C23H32N2O3S2/c1-24(2)11-6-12-25(3)21-16-9-10-17(21)18(15-16)28-22(26)23(27,19-7-4-13-29-19)20-8-5-14-30-20/h4-5,7-8,13-14,16-18,21,27H,6,9-12,15H2,1-3H3
InChIKeyGPESOAUIQGRARS-UHFFFAOYSA-N
MW448.65 g/mol
LogP3.64
Rot. Bonds9

About [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 58579987) has the molecular formula C23H32N2O3S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID58579987
Molecular FormulaC23H32N2O3S2
Molecular Weight448.65 g/mol
Exact Mass448.19
IUPAC Name[7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(C)CCCN(C)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C23H32N2O3S2/c1-24(2)11-6-12-25(3)21-16-9-10-17(21)18(15-16)28-22(26)23(27,19-7-4-13-29-19)20-8-5-14-30-20/h4-5,7-8,13-14,16-18,21,27H,6,9-12,15H2,1-3H3
InChIKeyGPESOAUIQGRARS-UHFFFAOYSA-N
XLogP3.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

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Related Compounds

[7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 58580038
[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 90991115
[(1R,2R)-7-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 25135062
[2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 69175515
butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide
CID 169431381
benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87366020
[7-[9-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 91263826
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
CID 169424032
[2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 69033264
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide
CID 77271382
[7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 143732127
[(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 67347795

Frequently Asked Questions

What is the IUPAC name of [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 58579987) is [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(C)CCCN(C)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is GPESOAUIQGRARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S2/c1-24(2)11-6-12-25(3)21-16-9-10-17(21)18(15-16)28-22(26)23(27,19-7-4-13-29-19)20-8-5-14-30-20/h4-5,7-8,13-14,16-18,21,27H,6,9-12,15H2,1-3H3.
What are the key properties of [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 448.65 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 58579987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).